N,1-dimethyl-N-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine

• ChemBase ID: 316029
• Molecular Formular: C23H33N5O2S
• Molecular Mass: 443.60542
• Monoisotopic Mass: 443.23549632
• SMILES: N1(C(=O)c2nsnc2)CC(COc2cc(CN(C3CCN(CC3)C)C)ccc2)CCC1
• Canonical SMILES: CN1CCC(CC1)N(Cc1cccc(c1)OCC1CCCN(C1)C(=O)c1nsnc1)C
• InChI: InChI=1S/C23H33N5O2S/c1-26-11-8-20(9-12-26)27(2)15-18-5-3-7-21(13-18)30-17-19-6-4-10-28(16-19)23(29)22-14-24-31-25-22/h3,5,7,13-14,19-20H,4,6,8-12,15-17H2,1-2H3
• InChIKey: MSCRXJKRAPGTOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-N-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: N,1-dimethyl-N-[(3-{[1-(1,2,5-thiadiazole-3-carbonyl)piperidin-3-yl]methoxy}phenyl)methyl]piperidin-4-amine
• Synonyms: N,1-dimethyl-N-(3-{[1-(1,2,5-thiadiazol-3-ylcarbonyl)-3-piperidinyl]methoxy}benzyl)-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -2.8422482
• LogD (pH = 7.4): -0.3436361
• Log P: 2.1621118
• Molar Refractivity: 126.0312 cm^3
• Polarizability: 47.770264 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.18
• LOG S: -1.93
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 7